GENERAL INFO

Title: S_1_R_1_1_R_1_1_sp_orca
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/487413
Program: Orca 5.0.4 - RELEASE
Author: Mulks, Florian: Barrera, Yoshio
Formula: H2S
Calculation type: Single point
Method: DFT ( DSD-BLYP )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 2

Bond distances

Atom1 Atom2 Distance
S1 H3 1.406164
S1 H2 1.406164

Total SCF energy

Value Units
Total Energy -397.95973311 Eh
Nuclear Repulsion 12.29616317 Eh
Electronic Energy -410.25589628 Eh
One Electron Energy -561.50727992 Eh
Two Electron Energy 151.25138364 Eh
Potential Energy -795.64687081 Eh
Kinetic Energy 397.68713770 Eh
Virial Ratio 2.00068545
MP2 Energy -398.03298572 Eh

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
2

Dipole moment

NUC ELEC TOTAL
x 0.00094 -0.00040 0.00054
y -1.66672 0.70342 -0.96330
z 0.00000 0.00000 0.00000
μ [Debye] 2.44851

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -397.95973311 Eh
Dispersion correction -0.00054527 Eh
Final Single Point Energy -398.03353099 Eh
Nuclear Repulsion 12.29616317 Eh
MP2 Energy -398.03298572 Eh

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